iterations/neb0_image05_iter32_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:50:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.552 0.581 0.495- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.356- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.609 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.645 0.726 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.71 28 1.76
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.66
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.334- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.640 0.714 0.335- 61 0.97 13 1.68
24 0.692 0.767 0.460- 62 0.97 13 1.67
25 0.393 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73
27 0.466 0.556 0.359- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.649- 69 1.03 70 1.03 16 1.71
30 0.608 0.258 0.330- 72 1.01 71 1.01 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.424 0.410- 10 1.50
45 0.449 0.456 0.259- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.471 0.577 0.419- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.617 0.625 0.311- 21 0.98
55 0.552 0.572 0.567- 5 1.10
56 0.532 0.542 0.463- 5 1.10
57 0.537 0.630 0.482- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.296- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.649 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.03
70 0.630 0.356 0.663- 29 1.03
71 0.633 0.269 0.286- 30 1.01
72 0.617 0.220 0.371- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.213107200 0.527268220 0.322635900
0.265014760 0.396996390 0.274010830
0.134860710 0.455962470 0.223999450
0.647969850 0.639015760 0.489864310
0.552379710 0.581459990 0.495033940
0.597222070 0.775736520 0.489785450
0.266962610 0.490171280 0.280853680
0.166412710 0.535674490 0.241712050
0.358331250 0.539512690 0.357053010
0.446748590 0.474600960 0.355600310
0.372692730 0.422207870 0.481696360
0.608586300 0.575209690 0.443368850
0.644921980 0.725505520 0.444911990
0.638016180 0.422097210 0.438525860
0.573101830 0.320671100 0.368123910
0.567910200 0.366669340 0.562936940
0.279581050 0.522942120 0.182897100
0.306876220 0.510717940 0.351986930
0.190797120 0.561709920 0.147406660
0.131019510 0.596640270 0.268973890
0.604631480 0.583386220 0.333607930
0.627722010 0.500059410 0.466294670
0.640463250 0.714474650 0.334501060
0.692482750 0.766839800 0.460461950
0.392856150 0.476273960 0.398478240
0.343619470 0.460112420 0.567084330
0.466454820 0.555761950 0.358694300
0.592642080 0.369942600 0.456598850
0.602940320 0.385305760 0.649163510
0.608020410 0.257742240 0.330407800
0.201477300 0.498676220 0.381125440
0.220975590 0.578110800 0.346743910
0.254132150 0.543450840 0.152239880
0.259829370 0.373933230 0.339790440
0.296720730 0.377943210 0.247238990
0.238229030 0.380019220 0.229237900
0.108337300 0.462277960 0.173958510
0.119287340 0.438322290 0.286218960
0.157200880 0.416068840 0.200393530
0.172259230 0.584737220 0.104305750
0.102646300 0.584245930 0.294949520
0.374761890 0.559450590 0.267204470
0.357327790 0.598342150 0.418215640
0.471670610 0.423517200 0.409626290
0.449387050 0.455939680 0.259453930
0.341285210 0.373014000 0.441220320
0.412326080 0.388078540 0.520605300
0.312019030 0.476650920 0.555847960
0.359605520 0.490643180 0.610827480
0.491869510 0.568606860 0.316565710
0.471329710 0.577466720 0.419264720
0.643238000 0.640155170 0.562775700
0.682048710 0.620402770 0.477505800
0.617413630 0.625128620 0.310734190
0.552212140 0.572289680 0.567339230
0.532162120 0.542305580 0.463314030
0.536909770 0.630240320 0.481787830
0.596449730 0.826151040 0.460348510
0.599273170 0.781291220 0.562719720
0.565140730 0.751613160 0.474619340
0.648514970 0.751809740 0.296434380
0.692786950 0.801775450 0.505329250
0.649492710 0.417149890 0.341636090
0.677229450 0.401850690 0.493320490
0.531311140 0.288823740 0.401014410
0.564904070 0.363659700 0.288515380
0.530693730 0.415899600 0.569753270
0.550783430 0.297044220 0.574783800
0.609672210 0.434269360 0.665059580
0.630401360 0.356032980 0.663286770
0.632559480 0.269059310 0.286364350
0.617457400 0.220186410 0.371461300
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21310720 0.52726822 0.32263590
0.26501476 0.39699639 0.27401083
0.13486071 0.45596247 0.22399945
0.64796985 0.63901576 0.48986431
0.55237971 0.58145999 0.49503394
0.59722207 0.77573652 0.48978545
0.26696261 0.49017128 0.28085368
0.16641271 0.53567449 0.24171205
0.35833125 0.53951269 0.35705301
0.44674859 0.47460096 0.35560031
0.37269273 0.42220787 0.48169636
0.60858630 0.57520969 0.44336885
0.64492198 0.72550552 0.44491199
0.63801618 0.42209721 0.43852586
0.57310183 0.32067110 0.36812391
0.56791020 0.36666934 0.56293694
0.27958105 0.52294212 0.18289710
0.30687622 0.51071794 0.35198693
0.19079712 0.56170992 0.14740666
0.13101951 0.59664027 0.26897389
0.60463148 0.58338622 0.33360793
0.62772201 0.50005941 0.46629467
0.64046325 0.71447465 0.33450106
0.69248275 0.76683980 0.46046195
0.39285615 0.47627396 0.39847824
0.34361947 0.46011242 0.56708433
0.46645482 0.55576195 0.35869430
0.59264208 0.36994260 0.45659885
0.60294032 0.38530576 0.64916351
0.60802041 0.25774224 0.33040780
0.20147730 0.49867622 0.38112544
0.22097559 0.57811080 0.34674391
0.25413215 0.54345084 0.15223988
0.25982937 0.37393323 0.33979044
0.29672073 0.37794321 0.24723899
0.23822903 0.38001922 0.22923790
0.10833730 0.46227796 0.17395851
0.11928734 0.43832229 0.28621896
0.15720088 0.41606884 0.20039353
0.17225923 0.58473722 0.10430575
0.10264630 0.58424593 0.29494952
0.37476189 0.55945059 0.26720447
0.35732779 0.59834215 0.41821564
0.47167061 0.42351720 0.40962629
0.44938705 0.45593968 0.25945393
0.34128521 0.37301400 0.44122032
0.41232608 0.38807854 0.52060530
0.31201903 0.47665092 0.55584796
0.35960552 0.49064318 0.61082748
0.49186951 0.56860686 0.31656571
0.47132971 0.57746672 0.41926472
0.64323800 0.64015517 0.56277570
0.68204871 0.62040277 0.47750580
0.61741363 0.62512862 0.31073419
0.55221214 0.57228968 0.56733923
0.53216212 0.54230558 0.46331403
0.53690977 0.63024032 0.48178783
0.59644973 0.82615104 0.46034851
0.59927317 0.78129122 0.56271972
0.56514073 0.75161316 0.47461934
0.64851497 0.75180974 0.29643438
0.69278695 0.80177545 0.50532925
0.64949271 0.41714989 0.34163609
0.67722945 0.40185069 0.49332049
0.53131114 0.28882374 0.40101441
0.56490407 0.36365970 0.28851538
0.53069373 0.41589960 0.56975327
0.55078343 0.29704422 0.57478380
0.60967221 0.43426936 0.66505958
0.63040136 0.35603298 0.66328677
0.63255948 0.26905931 0.28636435
0.61745740 0.22018641 0.37146130
position of ions in cartesian coordinates (Angst):
6.39321600 10.54536440 4.83953850
7.95044280 7.93992780 4.11016245
4.04582130 9.11924940 3.35999175
19.43909550 12.78031520 7.34796465
16.57139130 11.62919980 7.42550910
17.91666210 15.51473040 7.34678175
8.00887830 9.80342560 4.21280520
4.99238130 10.71348980 3.62568075
10.74993750 10.79025380 5.35579515
13.40245770 9.49201920 5.33400465
11.18078190 8.44415740 7.22544540
18.25758900 11.50419380 6.65053275
19.34765940 14.51011040 6.67367985
19.14048540 8.44194420 6.57788790
17.19305490 6.41342200 5.52185865
17.03730600 7.33338680 8.44405410
8.38743150 10.45884240 2.74345650
9.20628660 10.21435880 5.27980395
5.72391360 11.23419840 2.21109990
3.93058530 11.93280540 4.03460835
18.13894440 11.66772440 5.00411895
18.83166030 10.00118820 6.99442005
19.21389750 14.28949300 5.01751590
20.77448250 15.33679600 6.90692925
11.78568450 9.52547920 5.97717360
10.30858410 9.20224840 8.50626495
13.99364460 11.11523900 5.38041450
17.77926240 7.39885200 6.84898275
18.08820960 7.70611520 9.73745265
18.24061230 5.15484480 4.95611700
6.04431900 9.97352440 5.71688160
6.62926770 11.56221600 5.20115865
7.62396450 10.86901680 2.28359820
7.79488110 7.47866460 5.09685660
8.90162190 7.55886420 3.70858485
7.14687090 7.60038440 3.43856850
3.25011900 9.24555920 2.60937765
3.57862020 8.76644580 4.29328440
4.71602640 8.32137680 3.00590295
5.16777690 11.69474440 1.56458625
3.07938900 11.68491860 4.42424280
11.24285670 11.18901180 4.00806705
10.71983370 11.96684300 6.27323460
14.15011830 8.47034400 6.14439435
13.48161150 9.11879360 3.89180895
10.23855630 7.46028000 6.61830480
12.36978240 7.76157080 7.80907950
9.36057090 9.53301840 8.33771940
10.78816560 9.81286360 9.16241220
14.75608530 11.37213720 4.74848565
14.13989130 11.54933440 6.28897080
19.29714000 12.80310340 8.44163550
20.46146130 12.40805540 7.16258700
18.52240890 12.50257240 4.66101285
16.56636420 11.44579360 8.51008845
15.96486360 10.84611160 6.94971045
16.10729310 12.60480640 7.22681745
17.89349190 16.52302080 6.90522765
17.97819510 15.62582440 8.44079580
16.95422190 15.03226320 7.11929010
19.45544910 15.03619480 4.44651570
20.78360850 16.03550900 7.57993875
19.48478130 8.34299780 5.12454135
20.31688350 8.03701380 7.39980735
15.93933420 5.77647480 6.01521615
16.94712210 7.27319400 4.32773070
15.92081190 8.31799200 8.54629905
16.52350290 5.94088440 8.62175700
18.29016630 8.68538720 9.97589370
18.91204080 7.12065960 9.94930155
18.97678440 5.38118620 4.29546525
18.52372200 4.40372820 5.57191950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449543E+04 (-0.4421064E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20136.19151453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02867418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01593473
eigenvalues EBANDS = -1102.74756059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.54323454 eV
energy without entropy = 1449.52729980 energy(sigma->0) = 1449.53792296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217721E+04 (-0.1142168E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20136.19151453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02867418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06074357
eigenvalues EBANDS = -2320.51330731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.82229666 eV
energy without entropy = 231.76155309 energy(sigma->0) = 231.80204880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5930665E+03 (-0.5898620E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20136.19151453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02867418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02338371
eigenvalues EBANDS = -2913.54249640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.24425229 eV
energy without entropy = -361.26763600 energy(sigma->0) = -361.25204686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7190099E+02 (-0.7164799E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20136.19151453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02867418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918118
eigenvalues EBANDS = -2985.45928756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.14524599 eV
energy without entropy = -433.18442717 energy(sigma->0) = -433.15830638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640144E+01 (-0.1637525E+01)
number of electron 184.0000111 magnetization
augmentation part 8.2777832 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20136.19151453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02867418
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03955680
eigenvalues EBANDS = -2987.09980723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78539004 eV
energy without entropy = -434.82494684 energy(sigma->0) = -434.79857564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581350E+02 (-0.1470651E+02)
number of electron 184.0000091 magnetization
augmentation part 6.3874206 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20564.28494306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.27851727
PAW double counting = 10131.93221332 -9986.43611199
entropy T*S EENTRO = 0.04579305
eigenvalues EBANDS = -2533.33681006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97188732 eV
energy without entropy = -389.01768037 energy(sigma->0) = -388.98715167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448586E+01 (-0.1336354E+01)
number of electron 184.0000090 magnetization
augmentation part 6.0959588 magnetization
Broyden mixing:
rms(total) = 0.10378E+01 rms(broyden)= 0.10375E+01
rms(prec ) = 0.10628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20707.30466974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47295583
PAW double counting = 15042.45171484 -14897.68040010
entropy T*S EENTRO = 0.02454199
eigenvalues EBANDS = -2394.31689781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52330084 eV
energy without entropy = -385.54784282 energy(sigma->0) = -385.53148150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1473731E+01 (-0.1892294E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1906636 magnetization
Broyden mixing:
rms(total) = 0.42846E+00 rms(broyden)= 0.42840E+00
rms(prec ) = 0.44764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2615 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20780.83274455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44363133
PAW double counting = 17266.37172711 -17121.81029755
entropy T*S EENTRO = 0.04904936
eigenvalues EBANDS = -2323.10038992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04957007 eV
energy without entropy = -384.09861943 energy(sigma->0) = -384.06591986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5342415E+00 (-0.8168597E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1643129 magnetization
Broyden mixing:
rms(total) = 0.10395E+00 rms(broyden)= 0.10381E+00
rms(prec ) = 0.12452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
2.3313 1.0559 1.0559 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20863.60095061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55108494
PAW double counting = 18931.77684170 -18787.51700204
entropy T*S EENTRO = 0.02602528
eigenvalues EBANDS = -2243.58078201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51532860 eV
energy without entropy = -383.54135388 energy(sigma->0) = -383.52400370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7120629E-01 (-0.1243797E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1544497 magnetization
Broyden mixing:
rms(total) = 0.84729E-01 rms(broyden)= 0.84683E-01
rms(prec ) = 0.10188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.2929 1.2046 0.8990 0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20883.95130263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14684274
PAW double counting = 19042.84528300 -18898.56626622
entropy T*S EENTRO = 0.04341944
eigenvalues EBANDS = -2223.79155278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44412231 eV
energy without entropy = -383.48754175 energy(sigma->0) = -383.45859546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2750397E-01 (-0.5885232E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1496132 magnetization
Broyden mixing:
rms(total) = 0.80121E-01 rms(broyden)= 0.79959E-01
rms(prec ) = 0.95289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
2.1210 1.7770 1.0699 1.0699 0.6273 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20895.34097208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32272168
PAW double counting = 19026.97915487 -18882.65133014
entropy T*S EENTRO = 0.04744023
eigenvalues EBANDS = -2212.60308705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41661834 eV
energy without entropy = -383.46405857 energy(sigma->0) = -383.43243175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2148527E-01 (-0.9184768E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1519780 magnetization
Broyden mixing:
rms(total) = 0.49480E-01 rms(broyden)= 0.49293E-01
rms(prec ) = 0.64369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
2.1792 2.1792 1.0903 1.0903 0.8070 0.8070 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20910.01371664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54734996
PAW double counting = 19003.22453563 -18858.84338882
entropy T*S EENTRO = 0.04816289
eigenvalues EBANDS = -2198.18753025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39513308 eV
energy without entropy = -383.44329597 energy(sigma->0) = -383.41118737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1411100E-01 (-0.3533924E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1489104 magnetization
Broyden mixing:
rms(total) = 0.38467E-01 rms(broyden)= 0.38346E-01
rms(prec ) = 0.50048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
2.5406 2.5406 1.1208 1.1208 0.9924 0.6734 0.6734 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20924.62961207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80417879
PAW double counting = 19004.69043645 -18860.27982845
entropy T*S EENTRO = 0.05072370
eigenvalues EBANDS = -2183.84637465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38102208 eV
energy without entropy = -383.43174578 energy(sigma->0) = -383.39792998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2762642E-02 (-0.4741389E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1465514 magnetization
Broyden mixing:
rms(total) = 0.67644E-01 rms(broyden)= 0.67508E-01
rms(prec ) = 0.77231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.6325 2.6325 1.0960 1.0960 0.9015 0.8320 0.8320 0.3936 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20938.60616752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02094337
PAW double counting = 18997.00981818 -18852.57189733
entropy T*S EENTRO = 0.05324543
eigenvalues EBANDS = -2170.11365572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37825944 eV
energy without entropy = -383.43150486 energy(sigma->0) = -383.39600791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3704446E-02 (-0.4484361E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1467526 magnetization
Broyden mixing:
rms(total) = 0.21488E-01 rms(broyden)= 0.21252E-01
rms(prec ) = 0.28564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
3.0457 2.5576 1.1632 1.1632 0.9885 0.9885 0.7372 0.7372 0.4316 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20945.28054657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10324378
PAW double counting = 18988.71034271 -18844.26568268
entropy T*S EENTRO = 0.05133418
eigenvalues EBANDS = -2163.52270056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37455499 eV
energy without entropy = -383.42588917 energy(sigma->0) = -383.39166638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1004997E-01 (-0.8609465E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1438746 magnetization
Broyden mixing:
rms(total) = 0.27601E-01 rms(broyden)= 0.27502E-01
rms(prec ) = 0.31940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
3.1957 2.5171 1.1662 1.1662 1.0564 0.9357 0.9357 0.6169 0.6169 0.4056
0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20955.90957330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21068181
PAW double counting = 18970.94999318 -18826.49660484
entropy T*S EENTRO = 0.04971226
eigenvalues EBANDS = -2153.01826822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38460496 eV
energy without entropy = -383.43431722 energy(sigma->0) = -383.40117571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2000965E-02 (-0.4177456E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1444241 magnetization
Broyden mixing:
rms(total) = 0.20050E-01 rms(broyden)= 0.20009E-01
rms(prec ) = 0.24501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
3.8205 2.4631 1.8590 1.1201 1.1201 0.9511 0.9511 0.8311 0.4832 0.4832
0.4622 0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20958.06725591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22385642
PAW double counting = 18967.91924882 -18823.46192553
entropy T*S EENTRO = 0.05047617
eigenvalues EBANDS = -2150.88046004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38660592 eV
energy without entropy = -383.43708209 energy(sigma->0) = -383.40343131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1060316E-01 (-0.5371575E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1444609 magnetization
Broyden mixing:
rms(total) = 0.17263E-01 rms(broyden)= 0.17224E-01
rms(prec ) = 0.19722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
4.4198 2.5326 2.0421 1.0824 1.0824 1.0591 0.8938 0.8938 0.7240 0.7240
0.4261 0.4261 0.4685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20966.54360781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28221599
PAW double counting = 18958.26794058 -18813.80600575
entropy T*S EENTRO = 0.05051238
eigenvalues EBANDS = -2142.47771861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39720908 eV
energy without entropy = -383.44772146 energy(sigma->0) = -383.41404654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6273129E-02 (-0.1894505E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1444639 magnetization
Broyden mixing:
rms(total) = 0.98235E-02 rms(broyden)= 0.97942E-02
rms(prec ) = 0.11473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
4.7742 2.5143 2.1473 1.1507 1.1167 1.1167 0.9862 0.9862 0.7718 0.7718
0.5288 0.5288 0.4266 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20970.38804228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29868479
PAW double counting = 18952.54374698 -18808.07969207
entropy T*S EENTRO = 0.05002055
eigenvalues EBANDS = -2138.65765432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40348221 eV
energy without entropy = -383.45350275 energy(sigma->0) = -383.42015572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7457876E-02 (-0.8259801E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1442637 magnetization
Broyden mixing:
rms(total) = 0.54113E-02 rms(broyden)= 0.54008E-02
rms(prec ) = 0.66853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
5.5372 2.7194 2.4371 1.2702 1.1594 1.1594 1.0598 1.0598 0.7388 0.7388
0.7236 0.6571 0.5502 0.4257 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20972.49477913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30130567
PAW double counting = 18955.66962164 -18811.20600174
entropy T*S EENTRO = 0.05049587
eigenvalues EBANDS = -2136.56103654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41094008 eV
energy without entropy = -383.46143595 energy(sigma->0) = -383.42777204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6660367E-02 (-0.3980048E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1443220 magnetization
Broyden mixing:
rms(total) = 0.97162E-02 rms(broyden)= 0.96920E-02
rms(prec ) = 0.10806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
6.0238 2.9214 2.4693 1.4591 1.4591 1.3074 0.9897 0.9897 0.8608 0.8608
0.6807 0.6807 0.5730 0.5730 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20974.54728937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30122314
PAW double counting = 18958.69802765 -18814.23438453
entropy T*S EENTRO = 0.05087337
eigenvalues EBANDS = -2134.51550487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41760045 eV
energy without entropy = -383.46847382 energy(sigma->0) = -383.43455824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4792418E-02 (-0.3763883E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1442161 magnetization
Broyden mixing:
rms(total) = 0.34943E-02 rms(broyden)= 0.34508E-02
rms(prec ) = 0.39791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
6.7224 3.0404 2.3565 2.1087 1.1323 1.1323 1.0730 1.0730 0.9621 0.8451
0.8451 0.6872 0.6872 0.5929 0.5506 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20975.37102896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29340383
PAW double counting = 18960.62232942 -18816.15812362
entropy T*S EENTRO = 0.05059675
eigenvalues EBANDS = -2133.68902444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42239287 eV
energy without entropy = -383.47298962 energy(sigma->0) = -383.43925845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2236836E-02 (-0.1285361E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1442942 magnetization
Broyden mixing:
rms(total) = 0.19843E-02 rms(broyden)= 0.19788E-02
rms(prec ) = 0.23240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
7.0959 3.2857 2.2220 2.2220 1.2329 1.2329 1.2079 1.2079 0.9360 0.9360
0.7722 0.7722 0.6869 0.6869 0.6476 0.5381 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20975.83465649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29097416
PAW double counting = 18961.05893072 -18816.59387628
entropy T*S EENTRO = 0.05071070
eigenvalues EBANDS = -2133.22616666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42462970 eV
energy without entropy = -383.47534040 energy(sigma->0) = -383.44153327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1600353E-02 (-0.5718665E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1442140 magnetization
Broyden mixing:
rms(total) = 0.12966E-02 rms(broyden)= 0.12958E-02
rms(prec ) = 0.15686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
7.5374 3.8515 2.4464 2.4464 1.4734 1.4734 1.1326 1.1326 1.0158 1.0158
0.9276 0.7709 0.7709 0.6715 0.6715 0.5846 0.5521 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.05426950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28911896
PAW double counting = 18961.72057629 -18817.25569449
entropy T*S EENTRO = 0.05069639
eigenvalues EBANDS = -2133.00611186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42623006 eV
energy without entropy = -383.47692644 energy(sigma->0) = -383.44312885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1785207E-02 (-0.9245352E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1441537 magnetization
Broyden mixing:
rms(total) = 0.13547E-02 rms(broyden)= 0.13523E-02
rms(prec ) = 0.15257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
7.8119 4.2704 2.4005 2.4005 1.7338 1.3355 1.0556 1.0556 1.1511 1.0596
1.0596 0.8517 0.7899 0.7899 0.6802 0.6802 0.6236 0.5422 0.4263 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.20708156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28571882
PAW double counting = 18962.61587499 -18818.15098372
entropy T*S EENTRO = 0.05063789
eigenvalues EBANDS = -2132.85163583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42801526 eV
energy without entropy = -383.47865316 energy(sigma->0) = -383.44489456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4445587E-03 (-0.1329136E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1441104 magnetization
Broyden mixing:
rms(total) = 0.77781E-03 rms(broyden)= 0.77605E-03
rms(prec ) = 0.89967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
8.0879 4.5579 2.4819 2.4819 1.9133 1.9133 1.0966 1.0966 1.0825 1.0825
0.9350 0.8977 0.8977 0.8165 0.8165 0.6798 0.6798 0.4263 0.4263 0.6096
0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.26479698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28538590
PAW double counting = 18962.69951951 -18818.23481076
entropy T*S EENTRO = 0.05062820
eigenvalues EBANDS = -2132.79383983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42845982 eV
energy without entropy = -383.47908803 energy(sigma->0) = -383.44533589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4128380E-03 (-0.2158629E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1441539 magnetization
Broyden mixing:
rms(total) = 0.66821E-03 rms(broyden)= 0.66595E-03
rms(prec ) = 0.73879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
8.3184 5.2493 2.7293 2.5604 1.9942 1.9942 1.1422 1.1162 1.1162 1.0450
1.0450 1.0323 1.0323 0.7711 0.7711 0.6829 0.6829 0.7541 0.4263 0.4263
0.6125 0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.27810290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28429380
PAW double counting = 18962.38822673 -18817.92347430
entropy T*S EENTRO = 0.05065567
eigenvalues EBANDS = -2132.77992581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42887266 eV
energy without entropy = -383.47952833 energy(sigma->0) = -383.44575788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1661349E-03 (-0.4535615E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1441460 magnetization
Broyden mixing:
rms(total) = 0.30871E-03 rms(broyden)= 0.30675E-03
rms(prec ) = 0.35041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
8.4752 5.5002 2.7847 2.7847 2.1243 2.1243 1.1026 1.1026 1.1822 1.1822
0.9978 0.9978 0.9692 0.8422 0.8422 0.7943 0.7943 0.6861 0.6861 0.4263
0.4263 0.6106 0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.29907765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28441236
PAW double counting = 18962.44479488 -18817.98007322
entropy T*S EENTRO = 0.05063720
eigenvalues EBANDS = -2132.75918651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42903880 eV
energy without entropy = -383.47967600 energy(sigma->0) = -383.44591786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8402243E-04 (-0.3335299E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1441242 magnetization
Broyden mixing:
rms(total) = 0.16830E-03 rms(broyden)= 0.16803E-03
rms(prec ) = 0.20058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
8.5077 5.8775 3.2812 2.5501 2.1767 2.1767 1.1418 1.1418 1.0266 1.0266
1.1645 1.1004 1.1004 0.9924 0.9924 0.8440 0.7755 0.7755 0.6847 0.6847
0.4263 0.4263 0.6109 0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.31157225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28446117
PAW double counting = 18962.26402608 -18817.79933095
entropy T*S EENTRO = 0.05063112
eigenvalues EBANDS = -2132.74679213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42912282 eV
energy without entropy = -383.47975393 energy(sigma->0) = -383.44599986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4918990E-04 (-0.1692158E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1441135 magnetization
Broyden mixing:
rms(total) = 0.15590E-03 rms(broyden)= 0.15555E-03
rms(prec ) = 0.17536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
8.5979 5.9618 3.4711 2.5638 2.2135 1.8355 1.8355 1.1055 1.1055 1.1140
1.1140 1.1651 1.1651 1.0127 0.9071 0.9071 0.8288 0.7703 0.7703 0.6850
0.6850 0.4263 0.4263 0.5435 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.32330882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28465446
PAW double counting = 18962.18537592 -18817.72070332
entropy T*S EENTRO = 0.05063286
eigenvalues EBANDS = -2132.73527726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42917201 eV
energy without entropy = -383.47980487 energy(sigma->0) = -383.44604963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2600333E-04 (-0.8908734E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1441147 magnetization
Broyden mixing:
rms(total) = 0.21302E-03 rms(broyden)= 0.21283E-03
rms(prec ) = 0.23461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
8.7261 6.4010 4.0434 2.6361 2.6361 1.9634 1.9634 1.2189 1.2189 1.0673
1.0673 1.2427 0.9872 0.9872 1.0647 1.0647 0.8906 0.8906 0.7763 0.7763
0.4263 0.4263 0.6846 0.6846 0.5436 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.33229125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28466166
PAW double counting = 18962.11152389 -18817.64687325
entropy T*S EENTRO = 0.05063396
eigenvalues EBANDS = -2132.72630718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42919801 eV
energy without entropy = -383.47983198 energy(sigma->0) = -383.44607600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1866119E-04 (-0.8713194E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1441240 magnetization
Broyden mixing:
rms(total) = 0.71511E-04 rms(broyden)= 0.71154E-04
rms(prec ) = 0.79123E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
8.7501 6.7101 4.2808 2.6437 2.6437 2.0584 2.0584 1.2656 1.2656 1.1228
1.1228 1.2751 0.9781 0.9781 1.0845 1.0845 0.9331 0.9331 0.4263 0.4263
0.7772 0.7772 0.6847 0.6847 0.8163 0.5435 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.33553796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28454579
PAW double counting = 18962.10638640 -18817.64172333
entropy T*S EENTRO = 0.05063290
eigenvalues EBANDS = -2132.72297463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42921667 eV
energy without entropy = -383.47984957 energy(sigma->0) = -383.44609431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5832137E-05 (-0.3268453E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1441240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.58774855
-Hartree energ DENC = -20976.33733241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28456027
PAW double counting = 18962.13496968 -18817.67029289
entropy T*S EENTRO = 0.05063383
eigenvalues EBANDS = -2132.72121513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42922250 eV
energy without entropy = -383.47985634 energy(sigma->0) = -383.44610045
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5755 2 -57.4159 3 -57.9612 4 -57.6529 5 -57.5498
6 -58.0395 7 -93.0567 8 -93.5123 9 -93.0175 10 -92.7584
11 -92.7670 12 -93.1681 13 -93.5913 14 -93.1418 15 -92.8191
16 -92.7637 17 -79.3638 18 -79.6864 19 -80.4243 20 -80.2347
21 -79.5366 22 -79.8304 23 -80.5098 24 -80.3115 25 -71.9606
26 -72.2246 27 -72.2058 28 -71.9374 29 -72.1778 30 -72.3154
31 -41.6938 32 -41.5989 33 -43.4009 34 -41.2123 35 -41.1696
36 -41.2712 37 -41.7558 38 -41.7922 39 -41.7269 40 -44.7595
41 -44.6881 42 -39.7089 43 -39.7144 44 -39.6721 45 -39.7544
46 -39.7076 47 -39.7916 48 -42.9106 49 -42.9469 50 -42.8147
51 -42.9288 52 -41.7981 53 -41.7028 54 -43.5659 55 -41.4048
56 -41.3667 57 -41.5223 58 -41.8327 59 -41.8598 60 -41.8066
61 -44.8281 62 -44.7403 63 -39.9111 64 -39.8428 65 -39.8366
66 -39.8086 67 -39.7236 68 -39.7534 69 -42.8223 70 -42.7841
71 -43.0512 72 -43.1018
E-fermi : -5.1845 XC(G=0): -1.0283 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0741 2.00000
2 -25.0019 2.00000
3 -24.5287 2.00000
4 -24.4447 2.00000
5 -24.1792 2.00000
6 -24.0461 2.00000
7 -23.6687 2.00000
8 -23.5161 2.00000
9 -20.5216 2.00000
10 -20.5176 2.00000
11 -20.3230 2.00000
12 -20.3007 2.00000
13 -19.5402 2.00000
14 -19.5189 2.00000
15 -17.3223 2.00000
16 -17.2213 2.00000
17 -16.8454 2.00000
18 -16.6929 2.00000
19 -16.4318 2.00000
20 -16.2689 2.00000
21 -13.7280 2.00000
22 -13.5857 2.00000
23 -13.3865 2.00000
24 -13.2079 2.00000
25 -12.7950 2.00000
26 -12.7550 2.00000
27 -12.5707 2.00000
28 -12.5056 2.00000
29 -12.2686 2.00000
30 -12.1072 2.00000
31 -11.7167 2.00000
32 -11.5952 2.00000
33 -11.4691 2.00000
34 -11.3374 2.00000
35 -11.2523 2.00000
36 -11.2197 2.00000
37 -10.5726 2.00000
38 -10.5097 2.00000
39 -10.2725 2.00000
40 -10.1684 2.00000
41 -10.0349 2.00000
42 -9.9187 2.00000
43 -9.8718 2.00000
44 -9.7762 2.00000
45 -9.6611 2.00000
46 -9.6532 2.00000
47 -9.5491 2.00000
48 -9.5120 2.00000
49 -9.4269 2.00000
50 -9.3866 2.00000
51 -9.3120 2.00000
52 -9.2322 2.00000
53 -9.1504 2.00000
54 -9.0873 2.00000
55 -9.0715 2.00000
56 -8.9200 2.00000
57 -8.8288 2.00000
58 -8.6979 2.00000
59 -8.6447 2.00000
60 -8.6262 2.00000
61 -8.4824 2.00000
62 -8.4343 2.00000
63 -8.2135 2.00000
64 -8.1714 2.00000
65 -8.1261 2.00000
66 -8.0578 2.00000
67 -7.9163 2.00000
68 -7.9103 2.00000
69 -7.8699 2.00000
70 -7.7809 2.00000
71 -7.5272 2.00000
72 -7.4570 2.00000
73 -7.4402 2.00000
74 -7.3438 2.00000
75 -7.1898 2.00000
76 -7.1109 2.00000
77 -7.0608 2.00000
78 -7.0263 2.00000
79 -6.8844 2.00000
80 -6.8309 2.00000
81 -6.7874 2.00000
82 -6.7107 2.00000
83 -6.7069 2.00000
84 -6.5483 2.00000
85 -6.1061 2.00000
86 -6.0523 2.00000
87 -5.9315 2.00000
88 -5.8713 2.00001
89 -5.4008 2.06328
90 -5.3937 2.05848
91 -5.3453 1.98209
92 -5.3181 1.89613
93 -0.8369 -0.00000
94 -0.7567 -0.00000
95 -0.3847 -0.00000
96 -0.3008 -0.00000
97 -0.1962 -0.00000
98 -0.1108 -0.00000
99 -0.0405 -0.00000
100 -0.0051 -0.00000
101 0.1552 0.00000
102 0.2513 0.00000
103 0.2811 0.00000
104 0.3451 0.00000
105 0.3897 0.00000
106 0.4074 0.00000
107 0.5218 0.00000
108 0.5414 0.00000
109 0.5660 0.00000
110 0.6223 0.00000
111 0.6540 0.00000
112 0.6754 0.00000
113 0.6861 0.00000
114 0.7080 0.00000
115 0.7583 0.00000
116 0.7883 0.00000
117 0.8084 0.00000
118 0.8244 0.00000
119 0.8452 0.00000
120 0.8657 0.00000
121 0.9127 0.00000
122 0.9208 0.00000
123 0.9486 0.00000
124 1.0576 0.00000
125 1.0780 0.00000
126 1.0842 0.00000
127 1.0985 0.00000
128 1.1231 0.00000
129 1.1677 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.100 0.201 -0.037 0.015 0.031 -0.006
-3.071 1.328 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4943.46133 4145.01844 5530.09530 661.15122 -459.92561 1317.72158
Hartree 6916.33666 6278.93111 7781.07539 564.20912 -390.28987 1272.12493
E(xc) -723.85683 -724.18657 -723.97923 0.25132 -0.30256 -0.07252
Local -13850.35120-12413.93300-15279.21123 -1218.16037 829.07275 -2592.49896
n-local -65.03462 -62.38141 -64.21724 -0.17222 0.08762 -1.46841
augment 10.88929 10.19143 10.03999 -0.35468 1.42606 -0.02608
Kinetic 2746.08751 2742.37241 2722.54497 -6.04539 19.96319 5.08496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7051148 -11.2248596 -10.8892966 0.8789945 0.0315834 0.8655161
in kB -1.7277017 -1.9982462 -1.9385093 0.1564783 0.0056225 0.1540789
external PRESSURE = -1.8881524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.994E+02 -.312E+02 -.106E+03 -.982E+02 0.298E+02 0.103E+03 -.117E+01 0.135E+01 0.327E+01 -.589E-04 -.133E-04 0.302E-04
0.584E+02 0.183E+03 0.276E+02 -.581E+02 -.180E+03 -.273E+02 -.326E+00 -.302E+01 -.287E+00 -.231E-04 -.685E-04 -.296E-04
0.155E+03 0.112E+03 0.250E+02 -.153E+03 -.109E+03 -.247E+02 -.168E+01 -.258E+01 -.249E+00 -.161E-04 0.194E-04 0.565E-05
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0.679E+02 -.643E+02 -.102E+03 -.650E+02 0.639E+02 0.101E+03 -.286E+01 0.303E+00 0.102E+01 0.158E-03 -.243E-04 0.992E-04
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0.729E+02 0.113E+03 -.101E+03 -.741E+02 -.114E+03 0.103E+03 0.105E+01 -.123E-01 -.234E+01 0.174E-03 -.323E-04 -.486E-04
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0.796E+02 -.565E+02 -.104E+03 -.867E+02 0.537E+02 0.121E+03 0.700E+01 0.278E+01 -.177E+02 -.609E-04 -.100E-04 -.621E-04
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0.939E+01 -.738E+02 -.427E+02 -.826E+01 0.787E+02 0.444E+02 -.113E+01 -.485E+01 -.178E+01 -.176E-04 -.304E-05 0.137E-04
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0.497E+02 0.582E+02 0.412E+02 -.535E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.649E-05 -.134E-04 -.230E-05
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0.323E+01 0.677E+02 0.277E+02 0.948E-02 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.175E+01 -.839E-05 0.836E-05 -.618E-06
0.647E+02 -.602E+02 0.933E+02 -.694E+02 0.642E+02 -.990E+02 0.461E+01 -.402E+01 0.567E+01 -.115E-05 -.145E-04 -.519E-05
0.113E+03 0.424E+00 -.450E+02 -.121E+03 -.232E+01 0.483E+02 0.738E+01 0.188E+01 -.336E+01 0.228E-04 -.157E-06 0.893E-05
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0.906E+01 -.628E+02 -.274E+02 -.911E+01 0.653E+02 0.293E+02 0.529E-01 -.244E+01 -.189E+01 -.122E-04 0.191E-04 0.162E-04
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0.267E+02 0.601E+02 -.180E+01 -.287E+02 -.621E+02 0.560E+00 0.194E+01 0.205E+01 0.126E+01 0.311E-06 -.359E-04 -.711E-05
-.158E+02 0.440E+02 -.322E+02 0.183E+02 -.455E+02 0.334E+02 -.248E+01 0.145E+01 -.122E+01 0.132E-04 -.313E-04 0.472E-05
0.865E+02 -.192E+02 -.262E+02 -.932E+02 0.214E+02 0.250E+02 0.672E+01 -.224E+01 0.115E+01 -.880E-04 0.349E-04 0.652E-05
-.181E+02 -.435E+02 -.789E+02 0.216E+02 0.477E+02 0.837E+02 -.339E+01 -.424E+01 -.473E+01 0.329E-04 0.612E-04 0.697E-04
-.426E+02 -.355E+02 0.671E+02 0.477E+02 0.373E+02 -.715E+02 -.521E+01 -.184E+01 0.444E+01 0.876E-04 0.273E-04 -.735E-04
0.393E+01 -.549E+02 -.600E+02 -.301E+01 0.581E+02 0.664E+02 -.954E+00 -.314E+01 -.641E+01 0.223E-04 0.466E-04 0.921E-04
-.210E+02 -.106E+02 -.860E+02 0.204E+02 0.107E+02 0.912E+02 0.647E+00 -.668E-01 -.523E+01 0.255E-05 -.350E-05 0.265E-05
-.947E+02 0.159E+02 -.758E+01 0.997E+02 -.177E+02 0.676E+01 -.491E+01 0.181E+01 0.847E+00 -.114E-04 -.101E-04 -.463E-05
-.380E+02 -.622E+02 0.761E+02 0.410E+02 0.690E+02 -.791E+02 -.308E+01 -.678E+01 0.301E+01 0.315E-04 0.980E-05 -.195E-04
0.127E+02 -.576E+01 -.831E+02 -.127E+02 0.486E+01 0.884E+02 0.827E-01 0.928E+00 -.530E+01 0.213E-04 -.792E-05 0.336E-04
0.365E+02 0.263E+02 0.271E+01 -.396E+02 -.302E+02 -.498E+01 0.299E+01 0.391E+01 0.235E+01 0.571E-04 -.209E-04 0.352E-04
0.399E+02 -.666E+02 -.101E+02 -.422E+02 0.714E+02 0.920E+01 0.228E+01 -.476E+01 0.956E+00 0.263E-04 0.167E-04 0.268E-04
0.108E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.162E+02 0.172E+00 -.493E+01 0.214E+01 0.388E-05 -.336E-04 0.199E-04
0.379E+01 -.359E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.228E+00 -.561E+00 -.533E+01 0.254E-05 -.147E-04 0.188E-04
0.616E+02 -.156E+02 -.344E+00 -.664E+02 0.132E+02 -.763E+00 0.475E+01 0.232E+01 0.110E+01 0.234E-04 -.334E-05 0.186E-04
-.360E+02 -.889E+02 0.871E+02 0.381E+02 0.952E+02 -.921E+02 -.205E+01 -.625E+01 0.505E+01 0.803E-05 -.213E-04 -.183E-04
-.376E+02 -.902E+02 -.712E+02 0.379E+02 0.962E+02 0.769E+02 -.325E+00 -.600E+01 -.569E+01 -.860E-05 -.465E-04 -.653E-05
-.474E+02 0.152E+02 0.516E+02 0.481E+02 -.153E+02 -.545E+02 -.717E+00 0.151E+00 0.297E+01 0.459E-05 -.336E-04 0.243E-04
-.721E+02 0.258E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.244E+01 0.833E+00 -.171E+01 -.264E-04 -.275E-04 -.133E-04
0.365E+02 0.451E+02 0.262E+00 -.391E+02 -.464E+02 0.726E+00 0.263E+01 0.133E+01 -.987E+00 0.553E-04 -.563E-05 0.129E-05
0.593E+01 0.208E+01 0.531E+02 -.646E+01 -.316E+00 -.556E+02 0.539E+00 -.178E+01 0.248E+01 0.434E-04 -.399E-04 0.330E-04
0.353E+02 -.187E+01 -.292E+02 -.376E+02 0.388E+01 0.294E+02 0.232E+01 -.201E+01 -.217E+00 0.695E-04 -.395E-04 0.173E-05
0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.608E+02 0.257E+02 0.109E+01 0.284E+01 -.395E+00 0.481E-04 0.289E-04 -.356E-04
-.292E+02 -.567E+02 -.561E+02 0.304E+02 0.628E+02 0.577E+02 -.130E+01 -.660E+01 -.169E+01 -.349E-05 -.467E-04 -.338E-04
-.756E+02 0.565E+02 -.455E+02 0.805E+02 -.601E+02 0.468E+02 -.540E+01 0.390E+01 -.149E+01 -.274E-04 0.168E-04 -.513E-04
-.709E+02 0.115E+02 0.651E+02 0.762E+02 -.993E+01 -.699E+02 -.519E+01 -.159E+01 0.481E+01 -.989E-04 -.598E-05 0.120E-03
-.355E+02 0.839E+02 -.332E+02 0.376E+02 -.896E+02 0.377E+02 -.197E+01 0.549E+01 -.440E+01 -.394E-04 0.143E-03 -.683E-04
-----------------------------------------------------------------------------------------------
0.362E+02 -.568E+02 -.318E+02 -.213E-13 0.114E-12 -.284E-12 -.363E+02 0.568E+02 0.318E+02 0.112E-02 -.230E-02 0.387E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39322 10.54536 4.83954 -0.007797 -0.000780 -0.004221
7.95044 7.93993 4.11016 -0.009497 -0.007606 -0.000686
4.04582 9.11925 3.35999 -0.007422 -0.000421 -0.005029
19.43910 12.78032 7.34796 0.047129 -0.021686 -0.004762
16.57139 11.62920 7.42551 0.021570 -0.130360 0.027792
17.91666 15.51473 7.34678 0.017427 -0.005735 -0.007000
8.00888 9.80343 4.21281 0.050018 0.012953 0.049910
4.99238 10.71349 3.62568 -0.010118 0.002244 -0.005440
10.74994 10.79025 5.35580 0.030649 0.027163 -0.019694
13.40246 9.49202 5.33400 0.020137 -0.066006 0.048791
11.18078 8.44416 7.22545 0.019525 -0.002028 -0.051900
18.25759 11.50419 6.65053 -0.001607 0.036349 -0.068166
19.34766 14.51011 6.67368 -0.014790 -0.025679 -0.007640
19.14049 8.44194 6.57789 0.019472 -0.011155 -0.022591
17.19305 6.41342 5.52186 0.010854 -0.012823 -0.064771
17.03731 7.33339 8.44405 -0.171333 -0.135027 -0.153784
8.38743 10.45884 2.74346 -0.030209 0.013380 -0.032767
9.20629 10.21436 5.27980 -0.095875 -0.021995 -0.033611
5.72391 11.23420 2.21110 0.025864 -0.024814 0.040081
3.93059 11.93281 4.03461 0.022854 0.007870 -0.007896
18.13894 11.66772 5.00412 -0.011309 -0.004419 0.082591
18.83166 10.00119 6.99442 0.045104 -0.015303 0.022320
19.21390 14.28949 5.01752 0.013386 0.023266 -0.001890
20.77448 15.33680 6.90693 0.034408 0.095020 0.034565
11.78568 9.52548 5.97717 -0.054458 -0.026272 0.005978
10.30858 9.20225 8.50626 -0.041381 -0.023438 -0.048263
13.99364 11.11524 5.38041 0.128923 -0.001812 -0.128656
17.77926 7.39885 6.84898 0.022605 0.020905 -0.041090
18.08821 7.70612 9.73745 0.817317 0.170386 0.519879
18.24061 5.15484 4.95612 -0.218275 0.245203 -0.042010
6.04432 9.97352 5.71688 0.002992 0.004771 -0.003278
6.62927 11.56222 5.20116 0.002004 -0.003306 -0.004615
7.62396 10.86902 2.28360 0.030397 -0.019551 0.015327
7.79488 7.47866 5.09686 -0.003762 -0.000442 0.002856
8.90162 7.55886 3.70858 0.002177 -0.004122 -0.002183
7.14687 7.60038 3.43857 0.003961 -0.003195 0.003581
3.25012 9.24556 2.60938 0.006459 -0.003636 0.003652
3.57862 8.76645 4.29328 0.003778 0.002867 -0.006832
4.71603 8.32138 3.00590 -0.004555 -0.001313 -0.000186
5.16778 11.69474 1.56459 -0.031829 0.025682 -0.033110
3.07939 11.68492 4.42424 -0.024390 -0.016645 0.014019
11.24286 11.18901 4.00807 -0.022395 -0.002791 0.002595
10.71983 11.96684 6.27323 0.002015 -0.009534 0.001860
14.15012 8.47034 6.14439 -0.013153 0.068428 -0.061223
13.48161 9.11879 3.89181 -0.047028 -0.060227 -0.030356
10.23856 7.46028 6.61830 -0.002895 -0.002779 0.021789
12.36978 7.76157 7.80908 -0.011295 0.003722 0.002920
9.36057 9.53302 8.33772 0.018382 -0.007533 0.006515
10.78817 9.81286 9.16241 0.021151 0.029124 0.031323
14.75609 11.37214 4.74849 -0.118742 -0.010996 0.063563
14.13989 11.54933 6.28897 -0.036417 0.067370 -0.006100
19.29714 12.80310 8.44164 0.063221 0.024080 0.022557
20.46146 12.40806 7.16259 0.043030 0.043355 0.024783
18.52241 12.50257 4.66101 -0.022004 -0.001617 0.019877
16.56636 11.44579 8.51009 0.066692 0.033760 -0.013331
15.96486 10.84611 6.94971 -0.108134 0.008008 0.079234
16.10729 12.60481 7.22682 -0.049049 0.043375 0.009623
17.89349 16.52302 6.90523 0.001353 0.002705 0.000280
17.97820 15.62582 8.44080 0.005104 0.002426 0.000125
16.95422 15.03226 7.11929 0.004834 -0.004400 -0.003072
19.45545 15.03619 4.44652 -0.003543 -0.008832 -0.000690
20.78361 16.03551 7.57994 0.009783 -0.026073 -0.038517
19.48478 8.34300 5.12454 -0.002065 -0.005379 0.024580
20.31688 8.03701 7.39981 0.002158 -0.016216 -0.001779
15.93933 5.77647 6.01522 -0.002414 -0.007060 0.000379
16.94712 7.27319 4.32773 0.008093 -0.020720 0.022531
15.92081 8.31799 8.54630 -0.012533 0.007254 -0.018690
16.52350 5.94088 8.62176 0.014333 0.039700 -0.019668
18.29017 8.68539 9.97589 -0.119590 -0.429512 -0.125073
18.91204 7.12066 9.94930 -0.517727 0.331367 -0.152592
18.97678 5.38119 4.29547 0.088766 0.009890 -0.075035
18.52372 4.40373 5.57192 0.079667 -0.199385 0.142321
-----------------------------------------------------------------------------------
total drift: -0.032092 -0.008853 0.016129
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4292225042 eV
energy without entropy= -383.4798563371 energy(sigma->0) = -383.44610045
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.497 0.013 2.182
5 0.673 1.511 0.017 2.202
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.680 0.986 0.238 1.904
11 0.679 0.981 0.234 1.894
12 0.667 0.965 0.338 1.970
13 0.672 0.960 0.319 1.951
14 0.673 0.965 0.275 1.913
15 0.679 0.980 0.235 1.893
16 0.680 0.984 0.241 1.905
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.005 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.968 2.228 0.014 3.210
28 0.975 2.195 0.006 3.176
29 0.961 2.232 0.013 3.206
30 0.965 2.235 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 711.822
User time (sec): 630.091
System time (sec): 81.731
Elapsed time (sec): 713.160
Maximum memory used (kb): 1305056.
Average memory used (kb): N/A
Minor page faults: 369627
Major page faults: 0
Voluntary context switches: 13760